5-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 622211
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)c2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccn1)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H21N7O/c1-25-13-23-24-17(25)10-14-5-8-26(9-6-14)19(27)15-11-21-18(22-12-15)16-4-2-3-7-20-16/h2-4,7,11-14H,5-6,8-10H2,1H3
• InChIKey: WBBJXQAYWBQBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.38495052
• LogD (pH = 7.4): 0.3859167
• Log P: 0.38592902
• 摩尔折射率: 113.356 cm^3
• 极化性: 38.308765 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.02
• LOG S: -2.29
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4